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MMsINC code: MMs00283537

Type: Neutral
Formula: C₂₀H₁₅FN₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C20H15FN2O5S/c21-14-8-10-15(11-9-14)23-29(27,28)16-5-3-4-13(12-16)19(24)22-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7221 kcal/mol

Physical Properties
Molecular Weight: 414.413 g/mol	logS: -5.28109	SlogP: 3.577	Reactive groups: 0

Topological Properties
Globularity: 0.0765342	Sterimol/B1: 3.31329	Sterimol/B2: 4.83799	Sterimol/B3: 5.04963
Sterimol/B4: 6.04993	Sterimol/L: 17.256

Surface and Volume Properties
Accessible surface: 623.465	Positive charged surface: 311.351	Negative charged surface: 312.114	Volume: 344.125
Hydrophobic surface: 428.473	Hydrophilic surface: 194.992

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00283538
ASINEX-ZINC03015217